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Zn4Rh3

Alexandria ALEX

Alex-ID: agm005485293 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Rh3
Alex-ID
agm005485293
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.34
ų
Cell a
10.7259
Å
Cell b
10.7259
Å
Cell c
10.7259
Å
α angle
163.60
°
β angle
163.60
°
γ angle
23.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Rh3
Zn
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.2354
eV/atom
Corrected total energy
-28.8149
eV
Raw total energy
-28.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6156
Total magnetisation
-0.0058
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Zn4Rh3

Computed at

2023-03-18 03:30:05.095176

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005485293
data_agm005485293
_cell_length_a     10.72587
_cell_length_b     10.72587
_cell_length_c     10.72587
_cell_angle_alpha  163.60051
_cell_angle_beta   163.60051
_cell_angle_gamma  23.27295
_cell_volume       98.33932
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.14242 0.14242 0.00000 1.00000
  Zn2 Zn 0.43072 0.43072 0.00000 1.00000
  Zn3 Zn 0.56928 0.56928 0.00000 1.00000
  Zn4 Zn 0.85758 0.85758 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.29081 0.29081 0.00000 1.00000
  Rh3 Rh 0.70919 0.70919 0.00000 1.00000
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